benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H23N3O4S — CID 55943275

About benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55943275) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 55943275
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cccc2sc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12
• InChI: InChI=1S/C21H23N3O4S/c1-13(2)17(23-21(26)28-12-14-8-5-4-6-9-14)19(25)24-20-22-18-15(27-3)10-7-11-16(18)29-20/h4-11,13,17H,12H2,1-3H3,(H,23,26)(H,22,24,25)/t17-/m0/s1
• InChIKey: PHHKUWMFABFFCR-KRWDZBQOSA-N
• XLogP: 4.19
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55943275) is benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cccc2sc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12.

What is the InChIKey of benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PHHKUWMFABFFCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(2)17(23-21(26)28-12-14-8-5-4-6-9-14)19(25)24-20-22-18-15(27-3)10-7-11-16(18)29-20/h4-11,13,17H,12H2,1-3H3,(H,23,26)(H,22,24,25)/t17-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 413.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55943275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).